#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjx h GLU 2 N 0.00 0.94 -0.18 1.45 4.11 -2.02 -3.12 114.58 115.77 1jjx h GLU 2 Ca 0.00 -0.27 0.05 0.00 0.07 0.00 0.00 59.36 59.21 1jjx h GLU 2 Cb 0.00 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 1jjx h GLU 2 CO 0.00 0.92 0.14 0.00 0.07 0.00 0.00 179.01 180.14 1jjx h ALA 3 N 1.14 2.05 0.00 1.06 0.00 -2.03 -2.20 119.26 119.27 1jjx h ALA 3 Ca 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1jjx h ALA 3 Cb 0.49 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1jjx h ALA 3 CO 0.02 -0.23 0.00 0.74 0.00 0.00 0.00 179.25 179.78 1jjx h PHE 4 N 0.00 0.00 -2.07 0.00 0.04 -1.97 -3.46 116.94 109.48 1jjx h PHE 4 Ca 0.08 0.00 -0.52 0.00 2.80 0.00 0.00 57.97 60.33 1jjx h PHE 4 Cb 0.37 0.00 -0.07 0.00 2.20 0.00 0.00 35.95 38.45 1jjx h PHE 4 CO 0.00 0.00 1.17 0.00 -0.60 0.00 0.00 178.31 178.88 1jjx s ALA 6 N 6.77 -1.79 -0.31 0.00 0.00 -0.86 -5.00 121.76 120.56 1jjx s ALA 6 Ca 0.46 0.44 -0.28 0.00 0.00 0.00 0.00 51.96 52.59 1jjx s ALA 6 Cb -0.08 0.53 0.01 0.00 0.00 0.00 0.00 23.12 23.57 1jjx s ALA 6 CO 0.14 -0.96 1.00 0.99 0.00 0.00 0.00 175.76 176.93 1jjx s THR 7 N -3.09 4.59 -0.25 0.00 2.01 -1.26 -1.15 115.64 116.49 1jjx s THR 7 Ca 0.11 1.62 -0.07 0.00 0.31 0.00 0.00 61.69 63.67 1jjx s THR 7 Cb -0.00 -4.34 -0.02 0.00 0.01 0.00 0.00 72.50 68.14 1jjx s THR 7 CO -0.01 -0.40 0.05 0.26 -0.69 0.00 0.00 174.62 173.83 1jjx s TRP 8 N 3.44 3.06 -0.17 4.92 0.52 -0.12 -0.23 118.94 130.36 1jjx s TRP 8 Ca 0.42 -0.55 -0.08 0.00 0.02 0.00 0.00 56.10 55.91 1jjx s TRP 8 Cb -0.13 -2.22 -0.04 0.00 -1.15 0.00 0.00 33.47 29.93 1jjx s TRP 8 CO 0.14 -0.41 0.10 0.15 0.02 0.00 0.00 176.95 176.95 1jjx s LYS 9 N 1.58 3.93 0.17 4.98 1.02 0.23 -0.73 119.74 130.93 1jjx s LYS 9 Ca 0.06 -0.27 -0.31 0.00 0.02 0.00 0.00 55.97 55.48 1jjx s LYS 9 Cb -0.15 -3.27 -0.08 0.00 -0.52 0.00 0.00 37.83 33.81 1jjx s LYS 9 CO 0.02 0.38 1.35 -1.17 -0.92 0.00 0.00 175.35 175.01 1jjx s LEU 10 N 0.10 4.40 -0.23 3.17 1.98 -1.26 -1.43 118.68 125.40 1jjx s LEU 10 Ca 0.07 2.39 -0.00 0.00 -2.89 0.00 0.00 54.13 53.70 1jjx s LEU 10 Cb -0.12 -3.60 -0.15 0.00 0.66 0.00 0.00 46.19 42.99 1jjx s LEU 10 CO -0.00 -0.59 -0.22 0.35 -1.89 0.00 0.00 176.35 174.00 1jjx n THR 11 N 3.15 1.33 -3.66 3.68 -2.24 0.12 -4.93 114.28 111.74 1jjx n THR 11 Ca 0.08 -0.49 -0.08 0.00 -2.27 0.00 0.00 64.05 61.29 1jjx n THR 11 Cb 0.42 -1.39 -0.08 0.00 -2.10 0.00 0.00 70.33 67.18 1jjx n THR 11 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 1jjx s ASN 12 N -6.38 -0.78 -0.37 3.42 2.47 -1.23 -5.00 114.94 107.07 1jjx s ASN 12 Ca -0.32 1.28 -0.05 0.00 0.42 0.00 0.00 52.86 54.19 1jjx s ASN 12 Cb 0.09 1.19 0.07 0.00 -1.45 0.00 0.00 41.25 41.15 1jjx s ASN 12 CO 0.52 -0.22 0.15 -0.94 -3.72 0.00 0.00 177.10 172.89 1jjx s SER 13 N 1.61 5.29 -0.03 -4.21 1.04 -1.26 -0.94 113.70 115.21 1jjx s SER 13 Ca -0.10 -1.50 -0.19 0.00 0.48 0.00 0.00 55.95 54.65 1jjx s SER 13 Cb -0.07 -1.86 -0.11 0.00 0.10 0.00 0.00 66.02 64.09 1jjx s SER 13 CO -0.17 -0.42 0.79 -0.61 0.98 0.00 0.00 173.24 173.80 1jjx h GLN 14 N 8.18 -0.54 -1.23 4.02 5.75 -1.40 -3.37 115.11 126.52 1jjx h GLN 14 Ca -0.20 0.04 -0.57 0.00 -0.15 0.00 0.00 58.65 57.77 1jjx h GLN 14 Cb 1.07 0.12 -0.42 0.00 1.07 0.00 0.00 27.48 29.32 1jjx h GLN 14 CO 0.65 -0.30 -0.77 -1.71 -2.65 0.00 0.00 178.83 174.05 1jjx n ASN 15 N -5.16 4.70 0.01 -0.69 2.85 -1.26 -4.94 115.26 110.77 1jjx n ASN 15 Ca -0.08 -3.69 -0.18 0.00 -0.11 0.00 0.00 54.58 50.52 1jjx n ASN 15 Cb 0.25 -0.42 -0.11 0.00 1.24 0.00 0.00 39.78 40.75 1jjx n ASN 15 CO 0.00 0.00 0.00 0.15 -2.11 0.00 0.00 177.26 175.30 1jjx h PHE 16 N 2.45 0.67 -0.56 1.20 3.57 -1.92 -0.64 116.94 121.71 1jjx h PHE 16 Ca 0.31 -0.36 0.11 0.00 3.53 0.00 0.00 57.97 61.56 1jjx h PHE 16 Cb 1.15 -0.08 -0.11 0.00 2.79 0.00 0.00 35.95 39.70 1jjx h PHE 16 CO 0.82 1.18 -0.27 0.22 -2.23 0.00 0.00 178.31 178.04 1jjx h ASP 17 N -0.03 -0.93 -0.41 0.41 3.58 -1.92 -0.77 116.42 116.35 1jjx h ASP 17 Ca -0.08 0.20 -0.07 0.00 0.42 0.00 0.00 57.03 57.50 1jjx h ASP 17 Cb 1.36 0.49 -0.01 0.00 1.72 0.00 0.00 39.33 42.89 1jjx h ASP 17 CO 0.13 -0.27 -0.03 -0.33 -2.88 0.00 0.00 179.24 175.86 1jjx h GLU 18 N -0.13 0.73 -0.15 0.28 3.07 -1.97 -0.20 114.58 116.22 1jjx h GLU 18 Ca 0.24 -0.25 0.05 0.00 -0.50 0.00 0.00 59.36 58.91 1jjx h GLU 18 Cb 0.52 -0.06 -0.06 0.00 -0.84 0.00 0.00 28.75 28.31 1jjx h GLU 18 CO -0.63 0.83 -0.23 -0.92 -1.40 0.00 0.00 179.01 176.66 1jjx h TYR 19 N 0.56 -0.62 -0.56 4.33 3.20 -1.08 -1.44 116.97 121.37 1jjx h TYR 19 Ca 0.11 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.00 1jjx h TYR 19 Cb 0.52 0.29 -0.03 0.00 1.54 0.00 0.00 36.73 39.06 1jjx h TYR 19 CO 0.04 -0.31 0.28 0.52 -1.64 0.00 0.00 178.16 177.05 1jjx h MET 20 N -0.28 0.79 -0.90 1.82 2.86 -1.08 0.53 114.93 118.66 1jjx h MET 20 Ca 0.11 -0.11 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1jjx h MET 20 Cb 0.44 -0.15 -0.04 0.00 0.06 0.00 0.00 31.60 31.91 1jjx h MET 20 CO -0.31 0.63 0.57 -0.22 1.06 0.00 0.00 176.91 178.63 1jjx h LYS 21 N 0.75 1.21 -0.75 1.72 1.63 -1.07 -2.17 116.57 117.88 1jjx h LYS 21 Ca 0.19 -0.09 -0.06 0.00 -0.85 0.00 0.00 60.65 59.84 1jjx h LYS 21 Cb 0.09 -0.26 -0.03 0.00 -0.60 0.00 0.00 32.23 31.42 1jjx h LYS 21 CO -0.03 0.82 0.23 0.00 -3.45 0.00 0.00 179.45 177.03 1jjx h ALA 22 N 1.31 0.99 -0.76 5.00 0.00 -1.15 -3.27 119.26 121.38 1jjx h ALA 22 Ca 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 54.91 55.04 1jjx h ALA 22 Cb -0.09 -0.29 -0.04 0.00 0.00 0.00 0.00 17.79 17.37 1jjx h ALA 22 CO -0.07 0.67 0.50 1.25 0.00 0.00 0.00 179.25 181.61 1jjx h LEU 23 N 1.12 0.82 0.00 0.00 5.85 -0.75 -3.48 115.31 118.86 1jjx h LEU 23 Ca 0.24 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.95 1jjx h LEU 23 Cb 0.31 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.15 1jjx h LEU 23 CO -0.01 0.57 0.00 0.61 -0.34 0.00 0.00 178.44 179.27 1jjx n GLY 24 N -1.42 0.67 3.92 3.75 0.00 -0.84 -5.09 105.19 106.16 1jjx n GLY 24 Ca 0.09 -0.07 -0.27 0.00 0.00 0.00 0.00 46.02 45.78 1jjx n GLY 24 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1jjx s VAL 25 N -0.73 5.00 0.72 1.61 -7.23 -1.04 -5.06 120.40 113.67 1jjx s VAL 25 Ca 0.00 -0.04 -0.12 0.00 -1.81 0.00 0.00 61.98 60.02 1jjx s VAL 25 Cb 0.00 -3.81 0.03 0.00 0.56 0.00 0.00 36.38 33.16 1jjx s VAL 25 CO 0.00 -0.55 1.08 -0.83 -0.31 0.00 0.00 175.10 174.49 1jjx s GLY 26 N -3.70 1.79 0.24 2.32 0.00 -1.26 -4.91 107.32 101.80 1jjx s GLY 26 Ca 0.44 0.28 -0.07 0.00 0.00 0.00 0.00 44.72 45.37 1jjx s GLY 26 CO 0.36 0.61 1.90 -2.75 0.00 0.00 0.00 173.10 173.22 1jjx h PHE 27 N -0.68 1.12 -0.94 1.90 3.04 -2.00 -2.42 116.94 116.96 1jjx h PHE 27 Ca -0.44 0.03 0.07 0.00 3.98 0.00 0.00 57.97 61.61 1jjx h PHE 27 Cb 1.23 -0.37 -0.06 0.00 2.56 0.00 0.00 35.95 39.30 1jjx h PHE 27 CO 0.58 0.66 0.61 0.00 -2.02 0.00 0.00 178.31 178.15 1jjx h ALA 28 N 1.36 1.51 -0.17 2.41 0.00 -2.00 -2.51 119.26 119.86 1jjx h ALA 28 Ca 0.35 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.24 1jjx h ALA 28 Cb -0.05 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.47 1jjx h ALA 28 CO -0.10 0.34 0.10 1.15 0.00 0.00 0.00 179.25 180.73 1jjx h THR 29 N 1.04 1.09 -0.21 0.00 2.02 -1.83 -1.07 112.91 113.95 1jjx h THR 29 Ca 0.41 -0.23 -0.04 0.00 0.77 0.00 0.00 66.41 67.33 1jjx h THR 29 Cb 0.25 0.94 -0.01 0.00 -1.74 0.00 0.00 68.15 67.58 1jjx h THR 29 CO -0.17 0.08 -0.03 0.08 0.37 0.00 0.00 175.52 175.85 1jjx h ARG 30 N 0.18 0.32 0.71 6.66 0.11 -1.41 0.13 114.38 121.07 1jjx h ARG 30 Ca 0.06 -0.06 -0.03 0.00 0.10 0.00 0.00 59.98 60.05 1jjx h ARG 30 Cb 0.05 -0.05 0.01 0.00 1.11 0.00 0.00 29.97 31.08 1jjx h ARG 30 CO -0.01 0.38 -0.34 1.96 0.10 0.00 0.00 179.97 182.06 1jjx h GLN 31 N 0.31 -0.91 0.31 0.08 1.08 -1.47 -3.29 115.11 111.23 1jjx h GLN 31 Ca 0.07 0.06 0.00 0.00 -1.45 0.00 0.00 58.65 57.33 1jjx h GLN 31 Cb 0.27 0.21 -0.03 0.00 -0.05 0.00 0.00 27.48 27.87 1jjx h GLN 31 CO 0.01 -0.58 -0.45 0.28 -0.95 0.00 0.00 178.83 177.13 1jjx h VAL 32 N -1.08 0.10 0.00 -0.54 2.07 -1.06 -2.77 116.25 112.97 1jjx h VAL 32 Ca -0.10 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.42 1jjx h VAL 32 Cb 0.75 0.10 -0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1jjx h VAL 32 CO 0.16 0.00 -0.01 1.23 0.02 0.00 0.00 177.57 178.97 1jjx h GLY 33 N -0.82 0.00 0.61 2.17 0.00 -0.92 -2.65 103.07 101.46 1jjx h GLY 33 Ca -0.02 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 46.95 1jjx h GLY 33 CO -0.15 0.00 -2.00 0.70 0.00 0.00 0.00 176.54 175.10 1jjx n ASN 34 N -3.25 1.91 -0.14 0.19 3.02 -1.23 -4.60 115.26 111.16 1jjx n ASN 34 Ca -0.03 0.21 -0.12 0.00 -0.03 0.00 0.00 54.58 54.61 1jjx n ASN 34 Cb 0.10 -0.69 -0.01 0.00 -0.61 0.00 0.00 39.78 38.57 1jjx n ASN 34 CO 0.00 0.00 0.00 -0.37 -2.62 0.00 0.00 177.26 174.27 1jjx h VAL 35 N 0.06 1.27 -3.79 2.41 -1.51 -1.36 -3.46 116.25 109.87 1jjx h VAL 35 Ca -0.42 -1.46 -0.49 0.00 -1.23 0.00 0.00 66.70 63.10 1jjx h VAL 35 Cb 2.03 1.23 -0.00 0.00 -2.13 0.00 0.00 31.29 32.42 1jjx h VAL 35 CO 0.07 0.50 0.15 0.28 -1.23 0.00 0.00 177.57 177.35 1jjx s THR 36 N -4.55 4.71 -0.73 7.19 -1.32 -1.01 -5.07 115.64 114.86 1jjx s THR 36 Ca -0.11 0.82 -0.15 0.00 -1.21 0.00 0.00 61.69 61.03 1jjx s THR 36 Cb 0.12 -3.69 0.17 0.00 -1.51 0.00 0.00 72.50 67.59 1jjx s THR 36 CO 0.88 -0.45 0.71 -1.59 -2.21 0.00 0.00 174.62 171.96 1jjx s LYS 37 N -3.63 3.37 -0.16 7.08 -2.85 -1.26 -4.92 119.74 117.36 1jjx s LYS 37 Ca 0.53 -2.08 -0.29 0.00 -1.00 0.00 0.00 55.97 53.14 1jjx s LYS 37 Cb -0.10 -4.41 -0.02 0.00 -2.06 0.00 0.00 37.83 31.23 1jjx s LYS 37 CO 0.27 -1.36 1.43 -1.25 0.10 0.00 0.00 175.35 174.54 1jjx s PRO 38 N 1.03 4.10 -0.22 1.78 0.04 -1.26 -4.80 135.00 135.67 1jjx s PRO 38 Ca 0.14 1.75 -0.21 0.00 0.04 0.00 0.00 61.00 62.72 1jjx s PRO 38 Cb -0.17 -3.88 -0.02 0.00 0.04 0.00 0.00 34.50 30.46 1jjx s PRO 38 CO -0.04 -0.90 0.65 0.99 0.04 0.00 0.00 177.00 177.74 1jjx s THR 39 N 4.05 4.99 -0.48 1.26 2.01 -0.13 -4.43 115.64 122.91 1jjx s THR 39 Ca 0.63 1.22 -0.11 0.00 0.31 0.00 0.00 61.69 63.74 1jjx s THR 39 Cb -0.25 -3.96 0.12 0.00 0.01 0.00 0.00 72.50 68.42 1jjx s THR 39 CO 0.22 0.07 0.37 -0.69 -0.69 0.00 0.00 174.62 173.90 1jjx s VAL 40 N 2.17 4.43 -0.53 3.82 1.01 0.09 -1.33 120.40 130.06 1jjx s VAL 40 Ca 0.29 -1.67 -0.22 0.00 0.00 0.00 0.00 61.98 60.38 1jjx s VAL 40 Cb -0.16 -3.87 0.05 0.00 0.00 0.00 0.00 36.38 32.40 1jjx s VAL 40 CO 0.10 -0.76 0.83 -0.63 0.00 0.00 0.00 175.10 174.64 1jjx s ILE 41 N 1.42 4.56 -0.35 2.22 1.01 0.16 -0.94 121.20 129.29 1jjx s ILE 41 Ca 0.05 0.02 -0.15 0.00 0.00 0.00 0.00 60.65 60.57 1jjx s ILE 41 Cb -0.26 -4.45 -0.01 0.00 0.01 0.00 0.00 42.46 37.75 1jjx s ILE 41 CO 0.01 -0.99 0.36 -0.63 0.00 0.00 0.00 174.94 173.68 1jjx s ILE 42 N 3.47 5.17 -0.09 2.92 1.01 -0.30 -0.33 121.20 133.05 1jjx s ILE 42 Ca 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 60.65 60.88 1jjx s ILE 42 Cb -0.15 -3.83 0.05 0.00 0.01 0.00 0.00 42.46 38.54 1jjx s ILE 42 CO 0.17 -0.10 0.19 -0.94 0.00 0.00 0.00 174.94 174.25 1jjx s SER 43 N 1.74 0.25 -0.33 3.58 1.04 -0.30 -2.03 113.70 117.65 1jjx s SER 43 Ca 0.11 0.39 -0.29 0.00 0.48 0.00 0.00 55.95 56.65 1jjx s SER 43 Cb -0.17 0.34 0.01 0.00 0.10 0.00 0.00 66.02 66.30 1jjx s SER 43 CO 0.12 -0.20 1.14 -1.10 0.98 0.00 0.00 173.24 174.17 1jjx s GLN 44 N 1.79 4.01 -0.56 4.02 1.11 -1.26 -1.39 119.66 127.38 1jjx s GLN 44 Ca -0.03 1.08 0.04 0.00 0.01 0.00 0.00 55.36 56.46 1jjx s GLN 44 Cb -0.12 -3.78 0.15 0.00 -1.01 0.00 0.00 33.01 28.25 1jjx s GLN 44 CO -0.07 -0.99 0.37 -1.21 0.01 0.00 0.00 175.29 173.40 1jjx s GLU 45 N 3.84 1.80 -0.18 2.91 2.02 -0.41 -4.91 118.70 123.77 1jjx s GLU 45 Ca 0.48 -2.67 -0.01 0.00 0.02 0.00 0.00 54.97 52.79 1jjx s GLU 45 Cb -0.13 -2.76 0.00 0.00 0.10 0.00 0.00 34.13 31.34 1jjx s GLU 45 CO 0.18 -1.25 0.18 0.41 0.02 0.00 0.00 175.26 174.80 1jjx n GLY 46 N 2.70 -0.62 5.00 -1.39 0.00 -1.26 -4.27 105.19 105.35 1jjx n GLY 46 Ca 0.17 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.22 1jjx n GLY 46 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 47 N -1.03 0.00 -4.80 1.61 2.03 -1.26 -4.96 116.55 108.14 1jjx n ASP 47 Ca 0.01 0.00 -0.34 0.00 0.52 0.00 0.00 54.79 54.97 1jjx n ASP 47 Cb 0.41 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.77 1jjx n ASP 47 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1jjx s LYS 48 N 0.00 3.99 -0.32 -0.67 -2.85 -1.26 -4.86 119.74 113.77 1jjx s LYS 48 Ca 0.00 1.34 -0.22 0.00 -1.00 0.00 0.00 55.97 56.10 1jjx s LYS 48 Cb 0.00 -2.23 -0.00 0.00 -2.06 0.00 0.00 37.83 33.54 1jjx s LYS 48 CO 0.00 -0.27 0.70 0.08 0.10 0.00 0.00 175.35 175.96 1jjx s VAL 49 N -1.94 4.86 -0.35 1.79 1.01 0.26 -1.29 120.40 124.74 1jjx s VAL 49 Ca 0.64 0.92 -0.13 0.00 0.00 0.00 0.00 61.98 63.41 1jjx s VAL 49 Cb -0.16 -4.08 -0.01 0.00 0.00 0.00 0.00 36.38 32.13 1jjx s VAL 49 CO 0.20 -0.23 0.27 -0.69 0.00 0.00 0.00 175.10 174.65 1jjx s VAL 50 N 2.79 5.26 -0.35 2.92 1.01 -0.49 -2.05 120.40 129.50 1jjx s VAL 50 Ca 0.28 -0.23 -0.11 0.00 0.00 0.00 0.00 61.98 61.92 1jjx s VAL 50 Cb -0.14 -3.76 0.01 0.00 0.00 0.00 0.00 36.38 32.48 1jjx s VAL 50 CO 0.13 -0.06 0.20 -0.63 0.00 0.00 0.00 175.10 174.74 1jjx s ILE 51 N 1.77 4.74 -0.33 2.22 1.01 -0.22 -1.14 121.20 129.25 1jjx s ILE 51 Ca 0.07 -0.59 -0.14 0.00 0.00 0.00 0.00 60.65 59.99 1jjx s ILE 51 Cb -0.17 -3.53 -0.02 0.00 0.01 0.00 0.00 42.46 38.75 1jjx s ILE 51 CO 0.11 -0.10 0.29 -0.60 0.00 0.00 0.00 174.94 174.64 1jjx s ARG 52 N 1.61 3.62 -0.51 2.79 3.00 0.55 -1.28 118.95 128.72 1jjx s ARG 52 Ca 0.04 -0.47 -0.14 0.00 -1.00 0.00 0.00 55.73 54.16 1jjx s ARG 52 Cb -0.18 -3.78 0.12 0.00 0.00 0.00 0.00 34.95 31.11 1jjx s ARG 52 CO 0.07 -0.43 0.44 0.99 0.00 0.00 0.00 175.30 176.37 1jjx s THR 53 N 1.87 4.89 -0.54 4.11 2.01 0.02 -0.66 115.64 127.33 1jjx s THR 53 Ca 0.09 -1.55 -0.16 0.00 0.31 0.00 0.00 61.69 60.38 1jjx s THR 53 Cb -0.17 -4.14 0.12 0.00 0.01 0.00 0.00 72.50 68.33 1jjx s THR 53 CO 0.11 -0.81 0.50 -0.76 -0.69 0.00 0.00 174.62 172.97 1jjx s LEU 54 N 1.53 6.07 0.00 4.42 1.43 -0.44 -1.91 118.68 129.78 1jjx s LEU 54 Ca 0.04 -1.71 0.24 0.00 -1.03 0.00 0.00 54.13 51.67 1jjx s LEU 54 Cb -0.28 -2.21 0.38 0.00 0.03 0.00 0.00 46.19 44.11 1jjx s LEU 54 CO 0.02 -0.85 1.37 -1.54 0.23 0.00 0.00 176.35 175.58 1jjx n SER 55 N 5.32 2.93 0.00 2.29 3.41 -1.11 -0.96 113.62 125.50 1jjx n SER 55 Ca -0.13 -1.93 0.00 0.00 -0.26 0.00 0.00 58.87 56.54 1jjx n SER 55 Cb 0.41 -0.09 0.00 0.00 -0.26 0.00 0.00 64.21 64.27 1jjx n SER 55 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1jjx n THR 56 N 1.22 0.00 0.01 6.66 -2.24 -1.26 -4.62 114.28 114.06 1jjx n THR 56 Ca 0.16 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 61.93 1jjx n THR 56 Cb 0.56 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.78 1jjx n THR 56 CO 0.00 0.00 0.00 -0.26 -0.57 0.00 0.00 175.07 174.24 1jjx h PHE 57 N 0.00 -0.11 -3.65 4.78 -1.00 -1.98 -3.44 116.94 111.54 1jjx h PHE 57 Ca 0.00 -0.00 -0.66 0.00 2.81 0.00 0.00 57.97 60.12 1jjx h PHE 57 Cb 0.00 0.04 -0.23 0.00 3.61 0.00 0.00 35.95 39.37 1jjx h PHE 57 CO 0.00 -0.07 -0.60 0.15 -1.61 0.00 0.00 178.31 176.19 1jjx s LYS 58 N -1.86 3.46 -0.59 1.51 -0.14 -1.26 -5.07 119.74 115.78 1jjx s LYS 58 Ca -0.02 -0.62 0.04 0.00 -1.36 0.00 0.00 55.97 54.02 1jjx s LYS 58 Cb 0.00 -3.43 0.15 0.00 -1.68 0.00 0.00 37.83 32.87 1jjx s LYS 58 CO 0.05 -0.31 0.36 -0.80 -0.76 0.00 0.00 175.35 173.89 1jjx s ASN 59 N 1.60 4.43 0.50 2.83 0.01 -1.26 -2.75 114.94 120.30 1jjx s ASN 59 Ca 0.05 -3.36 0.05 0.00 -0.71 0.00 0.00 52.86 48.89 1jjx s ASN 59 Cb -0.16 -1.57 0.00 0.00 0.41 0.00 0.00 41.25 39.93 1jjx s ASN 59 CO 0.05 -0.17 0.25 0.28 -1.51 0.00 0.00 177.10 176.00 1jjx s THR 60 N -0.76 1.70 0.05 1.60 -1.32 -0.80 -4.98 115.64 111.14 1jjx s THR 60 Ca 0.21 -1.66 -0.09 0.00 -1.21 0.00 0.00 61.69 58.94 1jjx s THR 60 Cb -0.16 -2.36 0.00 0.00 -1.51 0.00 0.00 72.50 68.47 1jjx s THR 60 CO -0.08 0.00 0.19 -1.83 -2.21 0.00 0.00 174.62 170.69 1jjx s GLU 61 N -4.09 0.73 -0.08 7.08 -1.05 -1.26 -0.80 118.70 119.22 1jjx s GLU 61 Ca 0.29 -0.72 0.04 0.00 -0.15 0.00 0.00 54.97 54.44 1jjx s GLU 61 Cb 0.00 0.30 -0.00 0.00 -0.44 0.00 0.00 34.13 33.99 1jjx s GLU 61 CO 0.17 -0.21 -0.22 0.96 0.95 0.00 0.00 175.26 176.91 1jjx s ILE 62 N -2.88 1.88 -0.25 1.83 -4.36 -0.41 -5.01 121.20 112.01 1jjx s ILE 62 Ca -0.03 -0.94 0.01 0.00 -0.26 0.00 0.00 60.65 59.44 1jjx s ILE 62 Cb 0.00 -1.62 0.06 0.00 1.25 0.00 0.00 42.46 42.16 1jjx s ILE 62 CO -0.06 0.52 -0.06 -0.94 0.24 0.00 0.00 174.94 174.64 1jjx s SER 63 N 0.21 4.04 -0.02 4.36 1.04 -1.26 -1.05 113.70 121.01 1jjx s SER 63 Ca -0.13 -1.27 -0.02 0.00 0.48 0.00 0.00 55.95 55.01 1jjx s SER 63 Cb -0.16 -1.28 0.01 0.00 0.10 0.00 0.00 66.02 64.69 1jjx s SER 63 CO 0.06 -0.23 0.05 0.72 0.98 0.00 0.00 173.24 174.83 1jjx s PHE 64 N 1.31 -0.06 -0.42 5.02 -0.12 -0.87 -4.96 117.98 117.88 1jjx s PHE 64 Ca -0.06 0.15 0.07 0.00 -0.05 0.00 0.00 56.93 57.04 1jjx s PHE 64 Cb -0.19 0.01 0.51 0.00 -0.63 0.00 0.00 43.02 42.72 1jjx s PHE 64 CO -0.06 -0.03 1.45 1.04 -0.05 0.00 0.00 175.22 177.56 1jjx n GLN 65 N 3.11 2.93 -2.02 1.99 6.02 -1.26 -0.58 117.38 127.57 1jjx n GLN 65 Ca -0.13 -2.08 -0.02 0.00 -0.01 0.00 0.00 57.00 54.77 1jjx n GLN 65 Cb 0.59 -1.93 -0.02 0.00 1.02 0.00 0.00 30.24 29.91 1jjx n GLN 65 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1jjx n LEU 66 N 0.02 -4.81 0.00 1.08 4.77 -1.26 -4.59 117.00 112.21 1jjx n LEU 66 Ca 0.27 1.66 0.00 0.00 -0.03 0.00 0.00 56.01 57.91 1jjx n LEU 66 Cb 1.05 -2.45 0.00 0.00 -2.33 0.00 0.00 43.42 39.68 1jjx n LEU 66 CO 0.29 -2.22 0.00 0.61 -1.33 0.00 0.00 177.39 174.74 1jjx n GLY 67 N 1.13 3.08 3.68 -0.72 0.00 -0.26 -5.02 105.19 107.08 1jjx n GLY 67 Ca -0.13 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 1jjx n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jjx s GLU 68 N -0.18 4.35 -0.02 1.61 2.56 -1.26 -4.87 118.70 120.89 1jjx s GLU 68 Ca 0.00 1.46 -0.25 0.00 0.00 0.00 0.00 54.97 56.18 1jjx s GLU 68 Cb 0.00 -3.59 -0.04 0.00 2.00 0.00 0.00 34.13 32.49 1jjx s GLU 68 CO 0.00 -0.46 0.77 -2.00 -0.56 0.00 0.00 175.26 173.01 1jjx s GLU 69 N 2.52 4.48 0.13 4.30 2.12 -1.26 -4.52 118.70 126.47 1jjx s GLU 69 Ca 0.49 1.04 0.05 0.00 0.36 0.00 0.00 54.97 56.91 1jjx s GLU 69 Cb -0.19 -3.42 -0.04 0.00 0.26 0.00 0.00 34.13 30.74 1jjx s GLU 69 CO 0.15 0.11 -0.11 -0.59 -0.54 0.00 0.00 175.26 174.29 1jjx s PHE 70 N 0.56 1.23 -0.03 5.30 -0.71 -0.03 -4.95 117.98 119.36 1jjx s PHE 70 Ca 0.41 -0.68 -0.17 0.00 -1.04 0.00 0.00 56.93 55.44 1jjx s PHE 70 Cb -0.19 -0.64 -0.05 0.00 -1.21 0.00 0.00 43.02 40.92 1jjx s PHE 70 CO 0.22 0.07 0.48 -0.51 -1.34 0.00 0.00 175.22 174.14 1jjx s ASP 71 N -2.78 6.83 -0.07 1.98 -0.00 -1.26 -0.41 116.67 120.96 1jjx s ASP 71 Ca 0.11 0.99 -0.03 0.00 -0.00 0.00 0.00 52.55 53.62 1jjx s ASP 71 Cb -0.01 -2.29 0.04 0.00 -0.00 0.00 0.00 42.92 40.66 1jjx s ASP 71 CO 0.01 0.18 0.08 -0.70 -0.00 0.00 0.00 175.17 174.75 1jjx s GLU 72 N -0.41 -0.04 -0.40 8.23 2.56 -0.69 -4.97 118.70 122.98 1jjx s GLU 72 Ca 0.26 0.36 -0.27 0.00 0.00 0.00 0.00 54.97 55.32 1jjx s GLU 72 Cb -0.17 -0.63 0.02 0.00 2.00 0.00 0.00 34.13 35.36 1jjx s GLU 72 CO 0.14 -0.37 0.98 0.99 -0.56 0.00 0.00 175.26 176.44 1jjx s THR 73 N 2.19 4.49 0.58 -1.70 2.01 -1.26 -1.39 115.64 120.56 1jjx s THR 73 Ca 0.04 1.20 -0.05 0.00 0.31 0.00 0.00 61.69 63.19 1jjx s THR 73 Cb -0.13 -4.41 0.01 0.00 0.01 0.00 0.00 72.50 67.98 1jjx s THR 73 CO -0.04 -0.66 0.88 0.42 -0.69 0.00 0.00 174.62 174.52 1jjx s THR 74 N 3.72 3.65 0.61 -0.82 -4.23 -0.39 -4.91 115.64 113.27 1jjx s THR 74 Ca 0.41 -0.06 0.29 0.00 -1.18 0.00 0.00 61.69 61.14 1jjx s THR 74 Cb -0.11 -3.44 0.35 0.00 1.34 0.00 0.00 72.50 70.65 1jjx s THR 74 CO 0.22 -0.44 1.90 0.00 -0.54 0.00 0.00 174.62 175.76 1jjx h ALA 75 N -0.12 1.95 0.00 3.99 0.00 -1.96 -1.27 119.26 121.85 1jjx h ALA 75 Ca -0.45 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1jjx h ALA 75 Cb 1.26 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1jjx h ALA 75 CO 0.60 -0.61 0.00 -0.25 0.00 0.00 0.00 179.25 178.99 1jjx n ASP 76 N -3.49 0.00 -2.48 0.00 8.00 -1.26 -4.98 116.55 112.34 1jjx n ASP 76 Ca 0.05 -0.86 -0.04 0.00 0.71 0.00 0.00 54.79 54.66 1jjx n ASP 76 Cb 0.59 -0.03 0.02 0.00 -0.02 0.00 0.00 41.12 41.68 1jjx n ASP 76 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1jjx n ASP 77 N -1.03 -5.21 -3.64 -2.24 2.03 -0.48 -4.59 116.55 101.40 1jjx n ASP 77 Ca 0.21 -0.20 -0.07 0.00 0.52 0.00 0.00 54.79 55.26 1jjx n ASP 77 Cb 0.11 -3.49 -0.07 0.00 -0.72 0.00 0.00 41.12 36.96 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jjx s ARG 78 N -3.34 0.68 -0.14 -0.67 1.70 -1.26 -4.96 118.95 110.96 1jjx s ARG 78 Ca 0.11 1.16 -0.20 0.00 -0.47 0.00 0.00 55.73 56.33 1jjx s ARG 78 Cb -0.01 0.14 -0.03 0.00 -0.57 0.00 0.00 34.95 34.47 1jjx s ARG 78 CO 0.45 -0.14 0.57 0.54 -1.08 0.00 0.00 175.30 175.64 1jjx s ASN 79 N 1.56 6.73 0.06 -2.89 2.20 -1.26 -1.26 114.94 120.08 1jjx s ASN 79 Ca -0.10 0.88 0.04 0.00 -0.94 0.00 0.00 52.86 52.74 1jjx s ASN 79 Cb -0.05 -2.33 -0.03 0.00 -2.00 0.00 0.00 41.25 36.84 1jjx s ASN 79 CO -0.19 -0.13 -0.12 0.00 -2.94 0.00 0.00 177.10 173.72 1jjx s LYS 81 N -1.52 3.26 -0.19 0.00 -0.14 -0.23 -1.70 119.74 119.22 1jjx s LYS 81 Ca -0.03 -0.20 -0.09 0.00 -1.36 0.00 0.00 55.97 54.29 1jjx s LYS 81 Cb -0.09 -4.14 -0.05 0.00 -1.68 0.00 0.00 37.83 31.87 1jjx s LYS 81 CO 0.02 -1.98 0.12 -1.12 -0.76 0.00 0.00 175.35 171.62 1jjx s SER 82 N 3.52 6.10 -0.03 2.83 0.01 0.45 -1.46 113.70 125.12 1jjx s SER 82 Ca 0.35 0.21 0.01 0.00 1.31 0.00 0.00 55.95 57.83 1jjx s SER 82 Cb -0.09 -2.06 0.02 0.00 0.21 0.00 0.00 66.02 64.10 1jjx s SER 82 CO 0.17 0.19 -0.01 0.54 0.41 0.00 0.00 173.24 174.54 1jjx s VAL 83 N 0.30 0.20 -0.19 3.43 0.11 -0.17 -0.85 120.40 123.23 1jjx s VAL 83 Ca 0.07 0.04 -0.01 0.00 -2.93 0.00 0.00 61.98 59.15 1jjx s VAL 83 Cb -0.11 -0.28 0.00 0.00 -1.53 0.00 0.00 36.38 34.46 1jjx s VAL 83 CO -0.01 0.14 -0.12 -0.69 -3.33 0.00 0.00 175.10 171.08 1jjx s VAL 84 N 0.83 2.76 -0.15 2.04 1.01 -1.26 -0.64 120.40 125.00 1jjx s VAL 84 Ca -0.09 -0.71 -0.02 0.00 0.00 0.00 0.00 61.98 61.16 1jjx s VAL 84 Cb -0.12 -2.21 -0.02 0.00 0.00 0.00 0.00 36.38 34.03 1jjx s VAL 84 CO -0.01 0.48 -0.07 -0.94 0.00 0.00 0.00 175.10 174.56 1jjx s SER 85 N 1.26 4.53 -0.60 3.32 1.04 -0.78 -1.10 113.70 121.38 1jjx s SER 85 Ca 0.03 -0.19 -0.20 0.00 0.48 0.00 0.00 55.95 56.07 1jjx s SER 85 Cb -0.14 -1.72 0.09 0.00 0.10 0.00 0.00 66.02 64.35 1jjx s SER 85 CO -0.06 0.17 0.77 -0.22 0.98 0.00 0.00 173.24 174.88 1jjx s LEU 86 N 0.34 5.04 -1.19 2.42 0.20 -1.26 -0.84 118.68 123.38 1jjx s LEU 86 Ca -0.06 -1.22 -0.10 0.00 0.69 0.00 0.00 54.13 53.43 1jjx s LEU 86 Cb -0.15 -2.37 0.21 0.00 -0.43 0.00 0.00 46.19 43.46 1jjx s LEU 86 CO 0.04 -1.18 1.52 -0.67 -0.29 0.00 0.00 176.35 175.77 1jjx n ASP 87 N 6.71 5.43 0.00 3.68 2.03 -0.24 -4.86 116.55 129.30 1jjx n ASP 87 Ca -0.07 -3.10 0.00 0.00 0.52 0.00 0.00 54.79 52.14 1jjx n ASP 87 Cb 0.44 -1.46 0.00 0.00 -0.72 0.00 0.00 41.12 39.37 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjx n GLY 88 N 3.02 2.07 2.51 0.27 0.00 -1.26 -3.64 105.19 108.15 1jjx n GLY 88 Ca 0.34 -0.20 -0.15 0.00 0.00 0.00 0.00 46.02 46.01 1jjx n GLY 88 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 89 N 4.89 1.82 -3.66 1.61 2.03 -1.26 -4.84 116.55 117.15 1jjx n ASP 89 Ca 0.00 -2.99 -0.15 0.00 0.52 0.00 0.00 54.79 52.18 1jjx n ASP 89 Cb 0.00 -0.55 -0.14 0.00 -0.72 0.00 0.00 41.12 39.71 1jjx n ASP 89 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1jjx s LYS 90 N -2.97 0.11 -0.55 -0.67 -2.85 -1.24 -4.06 119.74 107.50 1jjx s LYS 90 Ca 0.35 0.66 -0.23 0.00 -1.00 0.00 0.00 55.97 55.75 1jjx s LYS 90 Cb 0.41 -0.17 0.05 0.00 -2.06 0.00 0.00 37.83 36.06 1jjx s LYS 90 CO -0.04 -0.31 0.91 -0.51 0.10 0.00 0.00 175.35 175.50 1jjx s LEU 91 N 2.37 4.22 -0.56 2.77 1.43 -0.36 -1.08 118.68 127.48 1jjx s LEU 91 Ca 0.02 -0.46 -0.19 0.00 -1.03 0.00 0.00 54.13 52.48 1jjx s LEU 91 Cb -0.12 -2.76 0.09 0.00 0.03 0.00 0.00 46.19 43.43 1jjx s LEU 91 CO -0.08 -1.21 0.65 -0.69 0.23 0.00 0.00 176.35 175.25 1jjx s VAL 92 N 3.81 4.89 -0.49 -1.59 1.01 -0.02 -1.78 120.40 126.23 1jjx s VAL 92 Ca 0.28 -0.88 -0.22 0.00 0.00 0.00 0.00 61.98 61.16 1jjx s VAL 92 Cb -0.14 -4.40 0.04 0.00 0.00 0.00 0.00 36.38 31.88 1jjx s VAL 92 CO 0.18 -0.98 0.76 -2.28 0.00 0.00 0.00 175.10 172.78 1jjx s HIS 93 N 2.53 2.96 -0.26 5.22 5.04 -0.75 -1.86 115.29 128.17 1jjx s HIS 93 Ca 0.11 -0.11 -0.14 0.00 -1.54 0.00 0.00 55.06 53.38 1jjx s HIS 93 Cb -0.23 -3.69 -0.04 0.00 0.04 0.00 0.00 32.58 28.66 1jjx s HIS 93 CO 0.08 -1.08 0.34 0.42 -2.34 0.00 0.00 174.74 172.15 1jjx s ILE 94 N 3.22 5.21 -0.21 0.89 1.01 0.19 -1.02 121.20 130.48 1jjx s ILE 94 Ca 0.25 0.51 -0.03 0.00 0.00 0.00 0.00 60.65 61.37 1jjx s ILE 94 Cb -0.14 -3.66 -0.01 0.00 0.01 0.00 0.00 42.46 38.65 1jjx s ILE 94 CO 0.18 0.20 -0.06 -1.10 0.00 0.00 0.00 174.94 174.16 1jjx s GLN 95 N 1.85 3.35 -0.20 2.79 -0.21 -0.32 -1.00 119.66 125.92 1jjx s GLN 95 Ca 0.14 -0.64 -0.03 0.00 0.02 0.00 0.00 55.36 54.84 1jjx s GLN 95 Cb -0.15 -2.95 -0.01 0.00 1.00 0.00 0.00 33.01 30.89 1jjx s GLN 95 CO 0.09 -0.18 -0.05 0.15 -2.12 0.00 0.00 175.29 173.19 1jjx s LYS 96 N 1.40 3.44 -0.23 2.91 1.02 -0.53 -2.65 119.74 125.10 1jjx s LYS 96 Ca 0.05 -0.61 -0.16 0.00 0.02 0.00 0.00 55.97 55.28 1jjx s LYS 96 Cb -0.14 -2.96 0.07 0.00 -0.52 0.00 0.00 37.83 34.27 1jjx s LYS 96 CO -0.04 -0.07 0.57 1.67 -0.92 0.00 0.00 175.35 176.57 1jjx s TRP 97 N 1.15 -0.78 -0.88 3.18 -2.14 -0.68 -1.06 118.94 117.71 1jjx s TRP 97 Ca 0.02 1.69 0.00 0.00 2.66 0.00 0.00 56.10 60.47 1jjx s TRP 97 Cb -0.15 0.38 0.00 0.00 -3.10 0.00 0.00 33.47 30.61 1jjx s TRP 97 CO -0.01 -0.40 0.00 -0.25 -2.66 0.00 0.00 176.95 173.64 1jjx n ASP 98 N 3.76 -5.16 0.00 -2.66 8.00 -1.26 -0.80 116.55 118.43 1jjx n ASP 98 Ca -0.19 0.21 0.00 0.00 0.71 0.00 0.00 54.79 55.52 1jjx n ASP 98 Cb 0.57 -3.39 0.00 0.00 -0.02 0.00 0.00 41.12 38.28 1jjx n ASP 98 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjx n GLY 99 N -0.43 1.48 3.76 0.44 0.00 -1.26 -5.08 105.19 104.09 1jjx n GLY 99 Ca -0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.62 1jjx n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 100 N -0.12 2.92 -0.05 1.61 1.02 0.02 -5.13 119.74 120.02 1jjx s LYS 100 Ca 0.00 -0.61 0.00 0.00 0.02 0.00 0.00 55.97 55.38 1jjx s LYS 100 Cb 0.00 -2.76 0.03 0.00 -0.52 0.00 0.00 37.83 34.57 1jjx s LYS 100 CO 0.00 0.60 -0.01 -2.00 -0.92 0.00 0.00 175.35 173.02 1jjx s GLU 101 N -2.02 0.56 -0.07 1.68 2.12 -1.26 -1.69 118.70 118.02 1jjx s GLU 101 Ca 0.25 0.03 0.02 0.00 0.36 0.00 0.00 54.97 55.63 1jjx s GLU 101 Cb -0.12 -0.73 -0.03 0.00 0.26 0.00 0.00 34.13 33.51 1jjx s GLU 101 CO 0.17 -0.16 -0.11 -0.08 -0.54 0.00 0.00 175.26 174.54 1jjx s THR 102 N 1.25 3.31 -0.16 -1.70 -1.32 -1.08 -4.50 115.64 111.44 1jjx s THR 102 Ca -0.06 -0.62 0.02 0.00 -1.21 0.00 0.00 61.69 59.81 1jjx s THR 102 Cb -0.13 -2.34 0.02 0.00 -1.51 0.00 0.00 72.50 68.54 1jjx s THR 102 CO -0.02 0.58 -0.20 0.54 -2.21 0.00 0.00 174.62 173.31 1jjx s ASN 103 N -0.59 3.02 -0.42 8.08 6.03 -1.05 -1.18 114.94 128.84 1jjx s ASN 103 Ca 0.08 -0.60 -0.10 0.00 -1.03 0.00 0.00 52.86 51.21 1jjx s ASN 103 Cb -0.11 -1.40 0.07 0.00 -3.03 0.00 0.00 41.25 36.77 1jjx s ASN 103 CO 0.01 0.03 0.27 -0.36 -2.03 0.00 0.00 177.10 175.02 1jjx s PHE 104 N 1.10 3.30 -0.68 1.54 0.08 -0.19 -3.02 117.98 120.11 1jjx s PHE 104 Ca -0.01 -1.32 -0.21 0.00 0.12 0.00 0.00 56.93 55.51 1jjx s PHE 104 Cb -0.14 -2.88 0.09 0.00 -0.57 0.00 0.00 43.02 39.52 1jjx s PHE 104 CO -0.08 -0.80 0.90 0.08 -0.10 0.00 0.00 175.22 175.22 1jjx s VAL 105 N 1.48 4.56 -0.41 -0.44 1.01 -0.20 -1.81 120.40 124.59 1jjx s VAL 105 Ca 0.03 -0.77 -0.19 0.00 0.00 0.00 0.00 61.98 61.04 1jjx s VAL 105 Cb -0.22 -4.63 0.02 0.00 0.00 0.00 0.00 36.38 31.54 1jjx s VAL 105 CO 0.04 -1.35 0.56 -0.60 0.00 0.00 0.00 175.10 173.74 1jjx s ARG 106 N 3.36 3.30 -0.04 2.72 3.52 -0.73 -0.92 118.95 130.17 1jjx s ARG 106 Ca 0.20 -0.43 0.03 0.00 -0.13 0.00 0.00 55.73 55.40 1jjx s ARG 106 Cb -0.17 -3.92 0.00 0.00 -1.56 0.00 0.00 34.95 29.29 1jjx s ARG 106 CO 0.06 -0.88 -0.12 -1.83 -0.81 0.00 0.00 175.30 171.71 1jjx s GLU 107 N 2.54 1.35 -0.08 5.12 -1.05 -0.62 -1.22 118.70 124.72 1jjx s GLU 107 Ca 0.19 -0.42 -0.28 0.00 -0.15 0.00 0.00 54.97 54.31 1jjx s GLU 107 Cb -0.15 -1.19 -0.02 0.00 -0.44 0.00 0.00 34.13 32.32 1jjx s GLU 107 CO 0.16 0.14 0.94 0.42 0.95 0.00 0.00 175.26 177.87 1jjx s ILE 108 N 0.23 4.86 0.00 1.83 -1.09 -1.26 -0.61 121.20 125.16 1jjx s ILE 108 Ca -0.05 1.91 0.00 0.00 -2.23 0.00 0.00 60.65 60.28 1jjx s ILE 108 Cb -0.11 -4.26 0.00 0.00 -1.58 0.00 0.00 42.46 36.52 1jjx s ILE 108 CO 0.01 0.09 0.00 1.17 -1.23 0.00 0.00 174.94 174.98 1jjx n LYS 109 N 4.55 0.00 -3.45 2.79 4.81 -0.22 -4.96 118.16 121.68 1jjx n LYS 109 Ca 0.06 0.00 -0.24 0.00 -0.87 0.00 0.00 58.31 57.26 1jjx n LYS 109 Cb 0.50 0.00 -0.11 0.00 0.02 0.00 0.00 35.03 35.43 1jjx n LYS 109 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1jjx s ASP 110 N -0.84 2.46 0.00 3.14 2.15 -1.26 -4.90 116.67 117.43 1jjx s ASP 110 Ca 0.00 -1.46 0.00 0.00 0.43 0.00 0.00 52.55 51.52 1jjx s ASP 110 Cb 0.00 0.03 0.00 0.00 -0.30 0.00 0.00 42.92 42.65 1jjx s ASP 110 CO 0.00 -0.36 0.00 0.61 -0.17 0.00 0.00 175.17 175.25 1jjx n GLY 111 N 4.74 1.41 3.88 2.66 0.00 -1.26 -5.01 105.19 111.61 1jjx n GLY 111 Ca 0.03 -0.14 -0.33 0.00 0.00 0.00 0.00 46.02 45.59 1jjx n GLY 111 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 112 N 0.00 3.76 -0.45 1.61 1.02 -1.26 -4.33 119.74 120.09 1jjx s LYS 112 Ca 0.00 0.17 -0.21 0.00 0.02 0.00 0.00 55.97 55.94 1jjx s LYS 112 Cb 0.00 -2.80 0.03 0.00 -0.52 0.00 0.00 37.83 34.54 1jjx s LYS 112 CO 0.00 0.42 0.70 1.41 -0.92 0.00 0.00 175.35 176.96 1jjx s MET 113 N -2.51 3.31 -0.59 1.68 -2.45 -0.17 -1.05 119.30 117.51 1jjx s MET 113 Ca 0.42 -0.32 -0.25 0.00 -1.25 0.00 0.00 55.69 54.29 1jjx s MET 113 Cb -0.12 -3.96 0.04 0.00 1.25 0.00 0.00 34.83 32.04 1jjx s MET 113 CO 0.21 -1.08 1.01 0.08 1.05 0.00 0.00 175.02 176.30 1jjx s VAL 114 N 2.99 4.27 -0.36 10.11 1.01 0.22 -1.21 120.40 137.44 1jjx s VAL 114 Ca 0.25 0.26 -0.18 0.00 0.00 0.00 0.00 61.98 62.30 1jjx s VAL 114 Cb -0.14 -4.62 -0.00 0.00 0.00 0.00 0.00 36.38 31.62 1jjx s VAL 114 CO 0.20 -1.27 0.50 -0.32 0.00 0.00 0.00 175.10 174.21 1jjx s MET 115 N 4.26 3.58 -0.54 2.72 0.00 -0.23 -1.60 119.30 127.49 1jjx s MET 115 Ca 0.31 -0.21 -0.14 0.00 0.00 0.00 0.00 55.69 55.64 1jjx s MET 115 Cb -0.12 -3.82 0.13 0.00 0.00 0.00 0.00 34.83 31.02 1jjx s MET 115 CO 0.18 -0.66 0.48 0.99 0.00 0.00 0.00 175.02 176.01 1jjx s THR 116 N 2.37 4.98 -0.48 10.11 2.01 -0.09 -0.33 115.64 134.21 1jjx s THR 116 Ca 0.18 -1.62 -0.20 0.00 0.31 0.00 0.00 61.69 60.36 1jjx s THR 116 Cb -0.16 -4.21 0.04 0.00 0.01 0.00 0.00 72.50 68.19 1jjx s THR 116 CO 0.13 -0.86 0.63 -0.76 -0.69 0.00 0.00 174.62 173.08 1jjx s LEU 117 N 1.46 4.77 -0.03 4.42 1.02 0.13 -1.03 118.68 129.41 1jjx s LEU 117 Ca 0.04 -0.69 0.02 0.00 0.02 0.00 0.00 54.13 53.53 1jjx s LEU 117 Cb -0.28 -2.54 0.01 0.00 0.02 0.00 0.00 46.19 43.39 1jjx s LEU 117 CO 0.02 -0.85 -0.09 0.28 0.02 0.00 0.00 176.35 175.73 1jjx s THR 118 N 2.71 0.82 -0.90 5.49 -1.32 -1.17 -0.65 115.64 120.63 1jjx s THR 118 Ca 0.18 -0.37 -0.01 0.00 -1.21 0.00 0.00 61.69 60.28 1jjx s THR 118 Cb -0.17 -0.74 0.22 0.00 -1.51 0.00 0.00 72.50 70.30 1jjx s THR 118 CO 0.15 0.26 0.79 0.12 -2.21 0.00 0.00 174.62 173.72 1jjx s PHE 119 N 0.30 3.91 0.00 9.09 5.36 -0.85 -2.52 117.98 133.27 1jjx s PHE 119 Ca -0.05 -3.05 0.00 0.00 -0.96 0.00 0.00 56.93 52.87 1jjx s PHE 119 Cb -0.10 -3.23 0.00 0.00 -0.34 0.00 0.00 43.02 39.35 1jjx s PHE 119 CO 0.01 -0.73 0.00 0.41 -1.46 0.00 0.00 175.22 173.45 1jjx n GLY 120 N 2.28 1.20 0.11 13.12 0.00 -1.26 -3.22 105.19 117.42 1jjx n GLY 120 Ca 0.22 0.34 -0.15 0.00 0.00 0.00 0.00 46.02 46.43 1jjx n GLY 120 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1jjx h ASP 121 N 0.00 0.24 -3.35 1.61 3.58 -2.00 -3.48 116.42 113.02 1jjx h ASP 121 Ca 0.00 -0.43 -0.56 0.00 0.42 0.00 0.00 57.03 56.46 1jjx h ASP 121 Cb 0.00 -0.08 -0.05 0.00 1.72 0.00 0.00 39.33 40.92 1jjx h ASP 121 CO 0.00 1.37 0.04 -0.69 -2.88 0.00 0.00 179.24 177.08 1jjx s VAL 122 N -2.60 4.97 -0.19 2.25 1.01 -1.20 -5.06 120.40 119.57 1jjx s VAL 122 Ca -0.10 1.35 -0.00 0.00 0.00 0.00 0.00 61.98 63.23 1jjx s VAL 122 Cb 0.07 -3.99 0.05 0.00 0.00 0.00 0.00 36.38 32.51 1jjx s VAL 122 CO 0.82 0.33 -0.04 -0.69 0.00 0.00 0.00 175.10 175.52 1jjx s VAL 123 N 0.32 1.20 -0.32 2.92 1.01 -1.26 -2.01 120.40 122.25 1jjx s VAL 123 Ca 0.34 -0.83 -0.09 0.00 0.00 0.00 0.00 61.98 61.40 1jjx s VAL 123 Cb -0.18 -1.44 0.00 0.00 0.00 0.00 0.00 36.38 34.76 1jjx s VAL 123 CO 0.18 0.01 0.15 0.00 0.00 0.00 0.00 175.10 175.43 1jjx s ALA 124 N 1.57 3.23 -0.39 5.51 0.00 0.17 -4.39 121.76 127.47 1jjx s ALA 124 Ca -0.02 -1.46 -0.19 0.00 0.00 0.00 0.00 51.96 50.29 1jjx s ALA 124 Cb -0.17 -2.36 0.01 0.00 0.00 0.00 0.00 23.12 20.60 1jjx s ALA 124 CO -0.07 -0.99 0.57 0.08 0.00 0.00 0.00 175.76 175.35 1jjx s VAL 125 N 1.58 4.94 -0.27 0.00 1.01 -1.26 -0.70 120.40 125.70 1jjx s VAL 125 Ca 0.04 0.22 -0.10 0.00 0.00 0.00 0.00 61.98 62.13 1jjx s VAL 125 Cb -0.17 -4.08 -0.05 0.00 0.00 0.00 0.00 36.38 32.08 1jjx s VAL 125 CO 0.05 -0.39 0.16 -0.13 0.00 0.00 0.00 175.10 174.80 1jjx s ARG 126 N 2.56 3.91 -0.48 2.72 0.52 0.55 -1.00 118.95 127.74 1jjx s ARG 126 Ca 0.20 -0.34 -0.13 0.00 -0.52 0.00 0.00 55.73 54.94 1jjx s ARG 126 Cb -0.15 -3.58 0.10 0.00 0.52 0.00 0.00 34.95 31.84 1jjx s ARG 126 CO 0.16 -0.15 0.38 -1.01 0.02 0.00 0.00 175.30 174.70 1jjx s HIS 127 N 1.63 3.30 -0.19 -0.53 3.76 -0.11 -1.06 115.29 122.08 1jjx s HIS 127 Ca 0.07 -1.32 -0.06 0.00 -0.15 0.00 0.00 55.06 53.60 1jjx s HIS 127 Cb -0.16 -3.34 -0.03 0.00 1.11 0.00 0.00 32.58 30.16 1jjx s HIS 127 CO 0.09 -0.90 0.04 0.71 -0.85 0.00 0.00 174.74 173.83 1jjx s TYR 128 N 1.53 3.15 0.20 1.40 2.02 -0.35 -0.70 117.35 124.60 1jjx s TYR 128 Ca 0.04 -0.15 0.01 0.00 -0.37 0.00 0.00 57.07 56.60 1jjx s TYR 128 Cb -0.26 -2.08 -0.04 0.00 -0.40 0.00 0.00 41.96 39.18 1jjx s TYR 128 CO 0.03 -0.02 0.36 -1.21 -1.57 0.00 0.00 175.55 173.14 1jjx s GLU 129 N 0.66 3.48 0.15 -0.62 0.41 -0.52 -1.00 118.70 121.26 1jjx s GLU 129 Ca 0.02 -0.49 -0.30 0.00 -0.41 0.00 0.00 54.97 53.79 1jjx s GLU 129 Cb -0.14 -2.88 -0.07 0.00 -1.78 0.00 0.00 34.13 29.27 1jjx s GLU 129 CO 0.02 0.43 1.04 0.15 -0.49 0.00 0.00 175.26 176.41 1jjx s LYS 130 N -3.44 4.64 0.00 1.61 1.02 -1.26 -0.60 119.74 121.72 1jjx s LYS 130 Ca 0.37 1.60 0.15 0.00 0.02 0.00 0.00 55.97 58.11 1jjx s LYS 130 Cb -0.11 -3.32 0.12 0.00 -0.52 0.00 0.00 37.83 34.00 1jjx s LYS 130 CO 0.29 0.13 0.98 0.00 -0.92 0.00 0.00 175.35 175.84